4-[amino(trifluoromethyl)amino]-6-benzyl-1H-1,3,5-triazin-2-one

C11H10F3N5O — CID 135609581

IUPAC4-[amino(trifluoromethyl)amino]-6-benzyl-1H-1,3,5-triazin-2-one
SMILESNN(c1nc(Cc2ccccc2)[nH]c(=O)n1)C(F)(F)F
InChIInChI=1S/C11H10F3N5O/c12-11(13,14)19(15)9-16-8(17-10(20)18-9)6-7-4-2-1-3-5-7/h1-5H,6,15H2,(H,16,17,18,20)
InChIKeyVKPKVSOXSOTSFS-UHFFFAOYSA-N
MW285.23 g/mol
LogP0.96
Rot. Bonds3

About 4-[amino(trifluoromethyl)amino]-6-benzyl-1H-1,3,5-triazin-2-one

4-[amino(trifluoromethyl)amino]-6-benzyl-1H-1,3,5-triazin-2-one (PubChem CID 135609581) has the molecular formula C11H10F3N5O and a molecular weight of 285.23 g/mol. Its IUPAC name is 4-[amino(trifluoromethyl)amino]-6-benzyl-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[amino(trifluoromethyl)amino]-6-benzyl-1H-1,3,5-triazin-2-one
PubChem CID135609581
Molecular FormulaC11H10F3N5O
Molecular Weight285.23 g/mol
Exact Mass285.08
IUPAC Name4-[amino(trifluoromethyl)amino]-6-benzyl-1H-1,3,5-triazin-2-one
SMILESNN(c1nc(Cc2ccccc2)[nH]c(=O)n1)C(F)(F)F
InChIInChI=1S/C11H10F3N5O/c12-11(13,14)19(15)9-16-8(17-10(20)18-9)6-7-4-2-1-3-5-7/h1-5H,6,15H2,(H,16,17,18,20)
InChIKeyVKPKVSOXSOTSFS-UHFFFAOYSA-N
XLogP0.96
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Imino-4-(2,2,2-trifluoro-1-phenylethyl)-1,3-diazet-1-amine
CID 21748573
4-[amino(trifluoromethyl)amino]-6-(2-ethylphenyl)-1H-1,3,5-triazin-2-one
CID 135609582
4-[amino(trifluoromethyl)amino]-6-(2,6-dimethylphenyl)-1H-1,3,5-triazin-2-one
CID 135609606
4-[amino(trifluoromethyl)amino]-6-(2-methylphenyl)-1H-1,3,5-triazin-2-one
CID 135609633
4-[amino(trifluoromethyl)amino]-6-(2,6-diethylphenyl)-1H-1,3,5-triazin-2-one
CID 135609635
6-benzyl-4-[2-(trifluoromethyl)hydrazinyl]-1H-1,3,5-triazin-2-one
CID 135997692
6-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1H-1,3,5-triazin-2-one
CID 136099015
6-(2-methylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1H-1,3,5-triazin-2-one
CID 136146308
6-(2-ethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1H-1,3,5-triazin-2-one
CID 136180190
6-[(2,4,5-trifluorophenyl)methyl]-1H-1,3,5-triazine-2,4-dione
CID 170168932
6-(3,3,3-trifluoro-2-phenylpropyl)-1H-1,3,5-triazine-2,4-dione
CID 171522351
4-amino-5-phenyl-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 28812053

Frequently Asked Questions

What is the IUPAC name of 4-[amino(trifluoromethyl)amino]-6-benzyl-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-[amino(trifluoromethyl)amino]-6-benzyl-1H-1,3,5-triazin-2-one (CID 135609581) is 4-[amino(trifluoromethyl)amino]-6-benzyl-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[amino(trifluoromethyl)amino]-6-benzyl-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-[amino(trifluoromethyl)amino]-6-benzyl-1H-1,3,5-triazin-2-one is NN(c1nc(Cc2ccccc2)[nH]c(=O)n1)C(F)(F)F.
What is the InChIKey of 4-[amino(trifluoromethyl)amino]-6-benzyl-1H-1,3,5-triazin-2-one?
The InChIKey is VKPKVSOXSOTSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5O/c12-11(13,14)19(15)9-16-8(17-10(20)18-9)6-7-4-2-1-3-5-7/h1-5H,6,15H2,(H,16,17,18,20).
What are the key properties of 4-[amino(trifluoromethyl)amino]-6-benzyl-1H-1,3,5-triazin-2-one?
4-[amino(trifluoromethyl)amino]-6-benzyl-1H-1,3,5-triazin-2-one has a molecular weight of 285.23 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(trifluoromethyl)amino]-6-benzyl-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 135609581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).